MMsINC Database Search


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MMsINC code: MMs00847577

Type: Neutral
Formula: C₁₄H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccc(F)cc1)C

InChI:

InChI=1/C14H19FN2O3S/c1-21(19,20)17-8-6-12(7-9-17)14(18)16-10-11-2-4-13(15)5-3-11/h2-5,12H,6-10H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0759 kcal/mol

Physical Properties
Molecular Weight: 314.381 g/mol	logS: -2.01889	SlogP: 1.3799	Reactive groups: 0

Topological Properties
Globularity: 0.0811308	Sterimol/B1: 2.42423	Sterimol/B2: 2.83581	Sterimol/B3: 5.01187
Sterimol/B4: 5.50291	Sterimol/L: 16.3984

Surface and Volume Properties
Accessible surface: 535.893	Positive charged surface: 316.205	Negative charged surface: 219.687	Volume: 280.25
Hydrophobic surface: 426.619	Hydrophilic surface: 109.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.